2-{3-[2-(3-acetylphenyl)pyridin-4-yl]pyrrolidin-1-yl}acetic acid

• ChemBase编号: 632858
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(CC(c2cc(c3cc(C(=O)C)ccc3)ncc2)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC(C1)c1ccnc(c1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H20N2O3/c1-13(22)14-3-2-4-16(9-14)18-10-15(5-7-20-18)17-6-8-21(11-17)12-19(23)24/h2-5,7,9-10,17H,6,8,11-12H2,1H3,(H,23,24)
• InChIKey: WKNUGJHWYBZRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3-acetylphenyl)pyridin-4-yl]pyrrolidin-1-yl}acetic acid
• IUPAC传统名: {3-[2-(3-acetylphenyl)pyridin-4-yl]pyrrolidin-1-yl}acetic acid
• 别名: {3-[2-(3-acetylphenyl)pyridin-4-yl]pyrrolidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.4129606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8100318
• LogD (pH = 7.4): -0.78732157
• Log P: -0.78615236
• 摩尔折射率: 91.1904 cm^3
• 极化性: 36.392185 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.48
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5